MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00758557

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O=C1N(C(C(C)C)C(=O)N2CCC(CC2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C23H26N2O3/c1-14(2)20(23(28)24-12-10-15(3)11-13-24)25-21(26)17-8-4-6-16-7-5-9-18(19(16)17)22(25)27/h4-9,14-15,20H,10-13H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.284 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.87931	SlogP: 3.7189	Reactive groups: 0

Topological Properties
Globularity: 0.0951984	Sterimol/B1: 4.24298	Sterimol/B2: 4.46735	Sterimol/B3: 4.74303
Sterimol/B4: 5.15848	Sterimol/L: 17.2694

Surface and Volume Properties
Accessible surface: 603.35	Positive charged surface: 387.934	Negative charged surface: 205.323	Volume: 368.125
Hydrophobic surface: 501.287	Hydrophilic surface: 102.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.